U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YNi3 by Materials Project
Abstract
YNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-569196
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; YNi3; Ni-Y
- OSTI Identifier:
- 1274976
- DOI:
- https://doi.org/10.17188/1274976
Citation Formats
The Materials Project. Materials Data on YNi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274976.
The Materials Project. Materials Data on YNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1274976
The Materials Project. 2020.
"Materials Data on YNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1274976. https://www.osti.gov/servlets/purl/1274976. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274976,
title = {Materials Data on YNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {YNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms.},
doi = {10.17188/1274976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}